(3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride

C18H26ClN5O2S — CID 166600077

IUPAC(3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N(C)Cc2cc(-c3cccs3)n[nH]2)C1.Cl
InChIInChI=1S/C18H25N5O2S.ClH/c1-12(24)23-9-13(5-6-14(19)10-23)18(25)22(2)11-15-8-16(21-20-15)17-4-3-7-26-17;/h3-4,7-8,13-14H,5-6,9-11,19H2,1-2H3,(H,20,21);1H/t13-,14+;/m1./s1
InChIKeyTWIWUVXKPOMKOI-DFQHDRSWSA-N
MW411.96 g/mol
LogP2.10
Rot. Bonds4

About (3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride

(3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride (PubChem CID 166600077) has the molecular formula C18H26ClN5O2S and a molecular weight of 411.96 g/mol. Its IUPAC name is (3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride
PubChem CID166600077
Molecular FormulaC18H26ClN5O2S
Molecular Weight411.96 g/mol
Exact Mass411.15
IUPAC Name(3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N(C)Cc2cc(-c3cccs3)n[nH]2)C1.Cl
InChIInChI=1S/C18H25N5O2S.ClH/c1-12(24)23-9-13(5-6-14(19)10-23)18(25)22(2)11-15-8-16(21-20-15)17-4-3-7-26-17;/h3-4,7-8,13-14H,5-6,9-11,19H2,1-2H3,(H,20,21);1H/t13-,14+;/m1./s1
InChIKeyTWIWUVXKPOMKOI-DFQHDRSWSA-N
XLogP2.10
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 131942905
4-amino-N-methyl-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
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CID 165417790
N,3-dimethyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]furan-2-carboxamide
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3-amino-N-methyl-N-(2-thiophen-2-ylethyl)cyclopentane-1-carboxamide;hydrochloride
CID 119807064
N-methyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119267119
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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride?
The IUPAC name of (3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride (CID 166600077) is (3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N(C)Cc2cc(-c3cccs3)n[nH]2)C1.Cl.
What is the InChIKey of (3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride?
The InChIKey is TWIWUVXKPOMKOI-DFQHDRSWSA-N. The full InChI is InChI=1S/C18H25N5O2S.ClH/c1-12(24)23-9-13(5-6-14(19)10-23)18(25)22(2)11-15-8-16(21-20-15)17-4-3-7-26-17;/h3-4,7-8,13-14H,5-6,9-11,19H2,1-2H3,(H,20,21);1H/t13-,14+;/m1./s1.
What are the key properties of (3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride?
(3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride has a molecular weight of 411.96 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-acetyl-6-amino-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]azepane-3-carboxamide;hydrochloride is sourced from PubChem (CID 166600077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).